smarty
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openforcefield
Chemical perception tree automated exploration tool.
I think this is all we have to do to generate coverage reports for tests, if it works here I can do it on openforcefield also.
We need to replace the `HarmonicAngleForce` SMIRFF tag with `AngleForce`, which would default to harmonic unless otherwise specified ( to allow the format to support other forms if desired), as...
When the new openforcefield version gets updated, it will break smirky, I suggest we just pin the openforcefield version to 0.0.3 in the smarty conda install
We learned how to do code coverage at MolSSI this week, it is really simple to set up assuming you're running tests with pytest. You just add a line to...
I just wanted to make a brief proposal for a chemical environment sampling API. The `ChemicalEnvironment` API (along with subclasses `AtomEnvironment`, `BondEnvironment`, `AngleEnvironment`, and `TorsionEnvironment`) is looking good. With a...
Every time I look at this issue tracker I think about writing this question and then forget. We have a lot of issues still here that really belong to other...
In issue #223 I introduced concerns about lacking 3-dimensional structures. The actual issue is that when you do a SMARTS or SMIRKS search on molecules without specified stereochemistry it complains...
Add an optional visualization for the parent hierarchy of atom types. Parent dictionary should be able to be used to recreate this tree. Here is a conda installable module that...
I will start by saying I'm not sure if this is worth it at this point in the project, but this is definitely worth thinking about in the long run....
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Chemical perception tree automated exploration tool.